N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H19BrN4O3S2 — CID 162672648

IUPACN-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19BrN4O3S2/c24-22-25-26-23(32-14-21(29)27-33(30,31)16-6-2-1-3-7-16)28(22)20-13-12-17(15-10-11-15)18-8-4-5-9-19(18)20/h1-9,12-13,15H,10-11,14H2,(H,27,29)
InChIKeyLSRPATZKOCBGSO-UHFFFAOYSA-N
MW543.47 g/mol
LogP4.66
Rot. Bonds7

About N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 162672648) has the molecular formula C23H19BrN4O3S2 and a molecular weight of 543.47 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID162672648
Molecular FormulaC23H19BrN4O3S2
Molecular Weight543.47 g/mol
Exact Mass542.01
IUPAC NameN-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19BrN4O3S2/c24-22-25-26-23(32-14-21(29)27-33(30,31)16-6-2-1-3-7-16)28(22)20-13-12-17(15-10-11-15)18-8-4-5-9-19(18)20/h1-9,12-13,15H,10-11,14H2,(H,27,29)
InChIKeyLSRPATZKOCBGSO-UHFFFAOYSA-N
XLogP4.66
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 162672648) is N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LSRPATZKOCBGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O3S2/c24-22-25-26-23(32-14-21(29)27-33(30,31)16-6-2-1-3-7-16)28(22)20-13-12-17(15-10-11-15)18-8-4-5-9-19(18)20/h1-9,12-13,15H,10-11,14H2,(H,27,29).
What are the key properties of N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 543.47 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 162672648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).